Merge branch 'main' of https://github.com/apoorv-kushwaha/Multipole

Author: apoorv-kushwaha

README.md

@@ -1,2 +1,25 @@
-# Multipole
-2D and 4D multipole expansion code (using Legendre polynomials and Spherical Harmonics respectively) for fitting PES into radial coefficients.
+# Multipole expansion
+2D and 4D multipole expansion code (using Legendre polynomials and Spherical Harmonics respectively) 
+for fitting PES into radial coefficients is provided as jupyter-notebook files.
+
+Both codes use least square fit (achieved by taking pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).
+
+For any quaries contact [Dr. T. J. Dhilip Kumar](mailto:[email protected]) CC: AK(mailto:[email protected])
+
+File 1: 2D_multipole_inv.ipynb
+2D PES (Atom - Rigid Rotor collision)
+![2D PES (Atom - Rigid Rotor)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png)
+
+# Citation
+---
+output:
+  md_document:
+    variant: markdown_github
+bibliography: bibliography.bib
+---
+
+[@benchPES]
+
+File 2: Use 4D_SF_expansion.ipynb
+4D PES (Two Rigid Rotors)
+![4D PES (two rigid rotors)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jac_final.png)